Publication: Particular interaction between efavirenz and the HIV-1 reverse transcriptase binding site as explained by the ONIOM2 method
| dc.contributor.author | Nunrium P. | |
| dc.contributor.author | Kuno M. | |
| dc.contributor.author | Saen-Oon S. | |
| dc.contributor.author | Hannongbua S. | |
| dc.date.accessioned | 2021-04-05T04:32:36Z | |
| dc.date.available | 2021-04-05T04:32:36Z | |
| dc.date.issued | 2005 | |
| dc.date.issuedBE | 2548 | |
| dc.description.abstract | Particular interaction between efavirenz and the HIV-1 reverse transcriptase binding site was investigated, based on the B3LYP/6-31G(d,p) and ONIOM2 methods. The interaction between efavirenz and Lys101 was found to be the strongest interaction, typically, -11.29 kcal/mol. The stability of this complex system leads to the foundation of the estimated binding energy of approximately -22.66 kcal/mol. Moreover, two hydrogen bonds between benzoxazin-2-one, and the backbone carbonyl oxygen and the backbone amino hydrogen of Lys101 were observed. These hydrogen bond interactions play an important role in the bound efavirenz/HIV-1 RT complex. © 2005 Elsevier B.V. All rights reserved. | |
| dc.format.mimetype | application/pdf | |
| dc.identifier.citation | Chemical Physics Letters. Vol 405, (2005), p.198-202 | |
| dc.identifier.doi | 10.1016/j.cplett.2005.02.023 | |
| dc.identifier.issn | 92614 | |
| dc.identifier.other | 2-s2.0-16244380541 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.14740/6156 | |
| dc.rights.holder | Scopus | |
| dc.subject.other | Aromatic compounds | |
| dc.subject.other | Binding energy | |
| dc.subject.other | Conformations | |
| dc.subject.other | Crystal structure | |
| dc.subject.other | Enzyme inhibition | |
| dc.subject.other | Hydrogen bonds | |
| dc.subject.other | Quantum theory | |
| dc.subject.other | Viruses | |
| dc.subject.other | X ray analysis | |
| dc.subject.other | Drug resistance | |
| dc.subject.other | Efavirenz | |
| dc.subject.other | Non-neucleoside inhibitor binding pockets (NNIBP) | |
| dc.subject.other | X-ray structure | |
| dc.subject.other | Drug products | |
| dc.title | Particular interaction between efavirenz and the HIV-1 reverse transcriptase binding site as explained by the ONIOM2 method | |
| dc.type | Article | |
| dspace.entity.type | Publication | |
| swu.datasource.scopus | https://www.scopus.com/inward/record.uri?eid=2-s2.0-16244380541&doi=10.1016%2fj.cplett.2005.02.023&partnerID=40&md5=de8f5122b53d88a6bc64bc0f7ed1f31e |